>compound Isobutyryl coenzyme A_Isobutyryl coenzyme A
#instrument UPLC Q-Tof Premier, Waters
>formula C25H42N7O17P3S
#smiles O=C(NCCSC(=O)C(C)C)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC(O1)C(OP(O)(O)=O)C(O)C1n(c2)c(n3)c(c(N)nc3)n2
#RECORD LC-ESI-QTOF_train_data/PR100574.txt;LC-ESI-QTOF_train_data/PR100153.txt;LC-ESI-QTOF_train_data/PR100154.txt;LC-ESI-QTOF_train_data/PR100575.txt
>charge -1
>ionization [M-H]-
>parentmass 836.14927

>collision 5-60
78.9599 8.347
134.0493 4.619
158.925 7.004
272.9576 4.154
328.0486 2.922
408.0113 12.38
409.1254 5.212
426.0205 7.207
489.0822 7.761
507.1028 3.19
756.1757 5.497
836.1493 61.61

>collision 5-60
99.511 4.214
136.059 10.22
159.0608 3.359
229.1004 6.118
331.1647 35.62
428.031 7.834
838.1649 25.76

>collision 30
105.0771 2.101
136.0718 8.121
159.0689 1.621
229.1188 11.27
261.1516 2.144
312.0765 2.94
323.1171 1.494
331.1919 74.23
393.2154 2.952
417.1769 3.214
428.0737 14.43
451.144 1.739
451.2027 1.978
838.3192 1.679

>collision 30
78.9632 2.476
96.9738 0.8798
134.0559 1.477
158.9269 4.758
270.9769 1.281
272.9516 1.984
272.9741 1.433
328.0481 5.354
339.095 1.19
346.0573 1.22
408.0158 24.82
409.1296 4.968
410.4261 1.18
426.026 12.9
427.1433 1.1
471.0962 1.347
487.9832 1.263
489.0919 15.5
489.1806 0.9091
507.1071 5.576
510.0907 1.233
701.0891 1.986
701.1203 1.73
738.1725 2.034
756.1838 11.09
756.2874 1.315
818.1687 2.412
836.1493 23.26
838.206 0.9715

